GENERAL INFO

Title: 000151778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.62748678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9330 -3.7465 -0.2029 7.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3536 -179.7600 -165.5544 -21.6910 0.3016 4.3726

JOB |

Energies

Energy Value Units
SCF Done: -1147.62743620 Eh
Zero-point correction 0.448293 Eh
Thermal correction to Energy 0.473092 Eh
Thermal correction to Enthalpy 0.474036 Eh
Thermal correction to Gibbs Free Energy 0.388882 Eh
Sum of electronic and zero-point Energies -1147.179143 Eh
Sum of electronic and thermal Energies -1147.154344 Eh
Sum of electronic and thermal Enthalpies -1147.153400 Eh
Sum of electronic and thermal Free Energies -1147.238554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7062 7.8458 0.2802 7.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0318 -145.3941 -165.1810 5.7222 -1.2702 -0.4722

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